SHELXT: Integrated space-group and crystal-structure determination
Thursday, January 8, 2015 - 13:00
in Physics & Chemistry
Although crystal structure determination by means of X-ray diffraction has had a huge scientific impact over the last 100 years, it still requires the solution of the crystallographic phase problem. This problem arises because although the intensities of the diffracted X-rays can be measured, direct measurement of their relative phases is still only rarely practicable. Small-molecule crystal structures are usually solved by the use of probability relationships involving the phases of the stronger reflections, i.e. direct methods, or more recently by Fourier transform methods such as charge flipping.